14A
  Mrv0541 02241213022D          

 27 28  0  0  0  0            999 V2000
   -5.6016    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06859

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NOCCCOC1=CC(Cl)=CC(=C1)C(=O)N(CC=C)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)

> <INCHI_KEY>
XWIUMAPBZWNFNV-UHFFFAOYSA-N

> <FORMULA>
C19H27ClN4O3

> <MOLECULAR_WEIGHT>
394.896

> <EXACT_MASS>
394.177168457

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985920283814053

> <JCHEM_AVERAGE_POLARIZABILITY>
41.667030827447576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.8947714516666663

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.409847959333746

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.22544198596234

> <JCHEM_PKA_STRONGEST_BASIC>
9.850790524806811

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
127.26859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE

$$$$